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(1R,5S)-hexa(N-methyl-N'-phenylethyl)bambus[6]uril | SBID = 1779 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 9
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C84H96N24O12
M / g/mol: 1633.81
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: (1R,5S)-hexa(N-methyl-N'-phenylethyl)bambus[6]uril
  • Preferred Abbreviation:
  • IUPAC Name:
  • CAS:
  • CID: -714
  • InChiKey: HWPVBAJIQZCGDA-UHFFFAOYSA-N
  • InChi: InChI=1S/C84H96N24O12/c1-49(55-31-19-13-20-32-55)103-67-61(85(7)73(103)109)91-44-98-69-63(87(9)75(111)105(69)51(3)57-35-23-15-24-36-57)93(81(98)117)46-100-71-65(89(11)77(113)107(71)53(5)59-39-27-17-28-40-59)95(83(100)119)48-102-72-66(90(12)78(114)108(72)54(6)60-41-29-18-30-42-60)96(84(102)120)47-101-70-64(88(10)76(112)106(70)52(4)58-37-25-16-26-38-58)94(82(101)118)45-99-68-62(92(80(99)116)43-97(67)79(91)115)86(8)74(110)104(68)50(2)56-33-21-14-22-34-56/h13-42,49-54,61-72H,43-48H2,1-12H3
  • CanoSmiles: CC(N1C2C(N(C1=O)C)N1C(=O)N2CN2C(=O)N(C3C2N(C)C(=O)N3C(c2ccccc2)C)CN2C(=O)N(C3C2N(C)C(=O)N3C(c2ccccc2)C)CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(C1)C1C4N(C(=O)N1C(c1ccccc1)C)C)C1C3N(C(=O)N1C(c1ccccc1)C)C)C1C2N(C)C(=O)N1C(c1ccccc1)C)c1ccccc1
  • IsoSmiles: CN1C(N(C(C)C2=CC=CC=C2)C3C1N4C(N3CN(C(N5CN(C(N6CN(C(N7CN(C(N8CN(C(N9C4)=O)C(C9N%10C(C)C%11=CC=CC=C%11)N(C)C%10=O)=O)C(C8N%12C(C)C%13=CC=CC=C%13)N(C)C%12=O)=O)C(C7N%14C(C)C%15=CC=CC=C%15)N(C)C%14=O)=O)C(C6N%16C(C)C%17=CC=CC=C%17)N(C)C%16=O)=O)C(C5N%18C(C)C%19=CC=CC=C%19)N(C)C%18=O)=O)=O